2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane

C18H20FN3O — CID 110138596

IUPAC2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
SMILESFc1cccc(CN2CC3(COC(Cc4cncnc4)C3)C2)c1
InChIInChI=1S/C18H20FN3O/c19-16-3-1-2-14(4-16)9-22-10-18(11-22)6-17(23-12-18)5-15-7-20-13-21-8-15/h1-4,7-8,13,17H,5-6,9-12H2
InChIKeyNBGGMTOYSGHPLC-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.45
Rot. Bonds4

About 2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane

2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane (PubChem CID 110138596) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
PubChem CID110138596
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
SMILESFc1cccc(CN2CC3(COC(Cc4cncnc4)C3)C2)c1
InChIInChI=1S/C18H20FN3O/c19-16-3-1-2-14(4-16)9-22-10-18(11-22)6-17(23-12-18)5-15-7-20-13-21-8-15/h1-4,7-8,13,17H,5-6,9-12H2
InChIKeyNBGGMTOYSGHPLC-UHFFFAOYSA-N
XLogP2.45
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7S)-2-(3-phenylpropyl)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 124960781
(7S)-2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 125009172
2-[(4-chloro-3-fluorophenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 110138636
(7R)-2-[(1-ethylimidazol-2-yl)methyl]-7-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[3.4]octane
CID 125000857
7-[(3-fluorophenyl)methyl]-2-[(1-propan-2-ylimidazol-2-yl)methyl]-6-oxa-2-azaspiro[3.4]octane
CID 155984117
(7R)-2-pyrimidin-2-yl-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 125014198
(3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane
CID 125004078
(7S)-2-[(2-fluoro-3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 124981849
phenyl-[(7R)-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 125009346
3-[(3-fluorophenyl)methyl]-8-methyl-2-oxa-8-azaspiro[4.5]decane
CID 110138342
(4-fluorophenyl)-[(7R)-7-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 124989124
(7S)-2-(2-methoxyethyl)-7-(pyridin-3-ylmethyl)-6-oxa-2-azaspiro[3.4]octane
CID 124987304

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane (CID 110138596) is 2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane is Fc1cccc(CN2CC3(COC(Cc4cncnc4)C3)C2)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?
The InChIKey is NBGGMTOYSGHPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c19-16-3-1-2-14(4-16)9-22-10-18(11-22)6-17(23-12-18)5-15-7-20-13-21-8-15/h1-4,7-8,13,17H,5-6,9-12H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane?
2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane has a molecular weight of 313.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-7-(pyrimidin-5-ylmethyl)-6-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 110138596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).